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利用LAMMPS建立8×8×8原子箱,采取EAM模拟大量铁原子体系。先对体系升温,让体系充分均匀,然后对体系进行不同冷却速度下的降温。经过分子动力学模拟得到能量温度曲线、径向分布函数(RDF)和体系结构。结果表明:冷却速度低于1.8×1010K/s时,结晶相变点和熔点基本重合;冷却速度超过1012K/s时,生成物为非晶;铁熔体的过冷度可达到700 K;冷却速度在1011K/s附近时,能够生成体心立方的Fe单晶。
Abstract：Establishes 8×8×8 atomic box with LAMMPS,adopts EAM(embedded atom model)potential,to simulate large number iron atoms system. At first,heats up the system,then cool downthe system under different cooling rate. Through molecular dynamics simulation,obtains energy-tem-perature curve,radial distribution function(RDF)and architecture. The results show that the crystal-lization temperature point is basically in coincident with the melting point when the cooling rate islower than 1.8×1010K/s;the product is amorphous when the cooling rate is higher than 1012K/s;thedegree of supercooling can reach 700 K;Fe single crystal can be prepared at cooling rate around1011K/s.
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基本信息:
DOI：10.16389/j.cnki.cn42-1737/n.2014.03.003
中图分类号:O561
引用信息:
[1]周幼华,李雯慧,陶蕾等.铁熔体快速冷却过程的分子动力学模拟[J].江汉大学学报(自然科学版),2014,42(03):37-40.DOI:10.16389/j.cnki.cn42-1737/n.2014.03.003.
基金信息:
国家自然科学基金资助项目(61240056)